Wednesday, August 05, 2015
Saturday, April 25, 2015
QCWO
HEADER UNCLASSIFIED 25-Apr-15 TITLE ALL ATOM STRUCTURE FOR MOLECULE UNK AUTHOR GROMOS AUTOMATIC TOPOLOGY BUILDER REVISION 2015-03-06 AUTHOR 2 http://compbio.biosci.uq.edu.au/atb HETATM 1 O3 QCWO 0 -6.629 -1.565 -1.580 1.00 0.00 O HETATM 2 S1 QCWO 0 -7.182 -0.859 -0.079 1.00 0.00 S HETATM 3 O1 QCWO 0 -8.883 0.153 -0.543 1.00 0.00 O HETATM 4 O2 QCWO 0 -6.708 -2.285 1.295 1.00 0.00 O HETATM 5 C6 QCWO 0 -5.956 0.482 0.170 1.00 0.00 C HETATM 6 C7 QCWO 0 -6.394 1.672 0.564 1.00 0.00 C HETATM 7 H4 QCWO 0 -7.451 1.875 0.681 1.00 0.00 H HETATM 8 C2 QCWO 0 -5.417 2.747 0.827 1.00 0.00 C HETATM 9 N1 QCWO 0 -5.805 3.958 1.180 1.00 0.00 N HETATM 10 H1 QCWO 0 -5.068 4.663 1.323 1.00 0.00 H HETATM 11 C1 QCWO 0 -7.207 4.413 1.382 1.00 0.00 C HETATM 12 H1 QCWO 0 -7.681 3.816 2.163 1.00 0.00 H HETATM 13 H2 QCWO 0 -7.763 4.321 0.448 1.00 0.00 H HETATM 14 H3 QCWO 0 -7.169 5.456 1.688 1.00 0.00 H HETATM 15 C3 QCWO 0 -3.980 2.469 0.657 1.00 0.00 C HETATM 16 H2 QCWO 0 -3.294 3.289 0.829 1.00 0.00 H HETATM 17 C4 QCWO 0 -3.560 1.260 0.300 1.00 0.00 C HETATM 18 H3 QCWO 0 -2.500 1.072 0.153 1.00 0.00 H HETATM 19 C5 QCWO 0 -4.504 0.141 0.021 1.00 0.00 C HETATM 20 N2 QCWO 0 -4.214 -1.062 -0.354 1.00 0.00 N HETATM 21 H5 QCWO 0 -5.735 -1.915 -1.296 1.00 0.00 H HETATM 22 C8 QCWO 0 -2.829 -1.523 -0.371 1.00 0.00 C HETATM 23 C9 QCWO 0 -2.342 -2.148 -1.517 1.00 0.00 C HETATM 24 H6 QCWO 0 -2.962 -2.209 -2.403 1.00 0.00 H HETATM 25 C13 QCWO 0 -2.048 -1.462 0.784 1.00 0.00 C HETATM 26 H9 QCWO 0 -2.446 -1.011 1.684 1.00 0.00 H HETATM 27 C12 QCWO 0 -0.781 -2.014 0.781 1.00 0.00 C HETATM 28 H8 QCWO 0 -0.180 -1.980 1.681 1.00 0.00 H HETATM 29 C11 QCWO 0 -0.272 -2.618 -0.369 1.00 0.00 C HETATM 30 C10 QCWO 0 -1.061 -2.673 -1.518 1.00 0.00 C HETATM 31 H7 QCWO 0 -0.671 -3.149 -2.408 1.00 0.00 H HETATM 32 N3 QCWO 0 1.059 -3.237 -0.379 1.00 0.00 N HETATM 33 H10 QCWO 0 1.164 -3.778 0.492 1.00 0.00 H HETATM 34 C14 QCWO 0 2.173 -2.293 -0.450 1.00 0.00 C HETATM 35 C15 QCWO 0 2.197 -1.269 -1.397 1.00 0.00 C HETATM 36 H11 QCWO 0 1.357 -1.136 -2.064 1.00 0.00 H HETATM 37 C19 QCWO 0 3.269 -2.457 0.387 1.00 0.00 C HETATM 38 H13 QCWO 0 3.276 -3.253 1.121 1.00 0.00 H HETATM 39 C18 QCWO 0 4.358 -1.604 0.295 1.00 0.00 C HETATM 40 S2 QCWO 0 5.747 -1.837 1.468 1.00 0.00 S HETATM 41 O4 QCWO 0 5.269 -0.820 3.056 1.00 0.00 O HETATM 42 O5 QCWO 0 5.969 -3.755 1.674 1.00 0.00 O HETATM 43 O6 QCWO 0 7.182 -1.038 0.639 1.00 0.00 O HETATM 44 C17 QCWO 0 4.397 -0.565 -0.646 1.00 0.00 C HETATM 45 C16 QCWO 0 3.290 -0.432 -1.495 1.00 0.00 C HETATM 46 H12 QCWO 0 3.300 0.342 -2.250 1.00 0.00 H HETATM 47 N4 QCWO 0 5.592 0.211 -0.790 1.00 0.00 N HETATM 48 H14 QCWO 0 6.389 -0.255 -0.196 1.00 0.00 H HETATM 49 C20 QCWO 0 5.544 1.637 -0.714 1.00 0.00 C HETATM 50 C25 QCWO 0 4.392 2.403 -0.536 1.00 0.00 C HETATM 51 H18 QCWO 0 3.434 1.920 -0.421 1.00 0.00 H HETATM 52 C21 QCWO 0 6.767 2.323 -0.824 1.00 0.00 C HETATM 53 H15 QCWO 0 7.675 1.749 -0.951 1.00 0.00 H HETATM 54 C22 QCWO 0 6.822 3.697 -0.763 1.00 0.00 C HETATM 55 H16 QCWO 0 7.782 4.194 -0.845 1.00 0.00 H HETATM 56 C23 QCWO 0 5.667 4.462 -0.594 1.00 0.00 C HETATM 57 C24 QCWO 0 4.461 3.787 -0.482 1.00 0.00 C HETATM 58 H17 QCWO 0 3.548 4.351 -0.339 1.00 0.00 H HETATM 59 C26 QCWO 0 5.738 5.985 -0.542 1.00 0.00 C HETATM 60 H11 QCWO 0 4.825 6.400 -0.125 1.00 0.00 H HETATM 61 H21 QCWO 0 5.873 6.405 -1.537 1.00 0.00 H HETATM 62 H31 QCWO 0 6.574 6.315 0.070 1.00 0.00 H CONECT 1 2 CONECT 2 1 3 4 5 CONECT 3 2 CONECT 4 2 CONECT 5 2 6 19 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 15 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 14 CONECT 12 11 CONECT 13 11 CONECT 14 11 CONECT 15 8 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 5 17 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 25 CONECT 23 22 24 30 CONECT 24 23 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 32 CONECT 30 23 29 31 CONECT 31 30 CONECT 32 29 33 34 CONECT 33 32 CONECT 34 32 35 37 CONECT 35 34 36 45 CONECT 36 35 CONECT 37 34 38 39 CONECT 38 37 CONECT 39 37 40 44 CONECT 40 39 41 42 43 CONECT 41 40 CONECT 42 40 CONECT 43 40 CONECT 44 39 45 47 CONECT 45 35 44 46 CONECT 46 45 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 52 CONECT 50 49 51 57 CONECT 51 50 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 59 CONECT 57 50 56 58 CONECT 58 57 CONECT 59 56 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 END
;----------------------------TITLE -------------------------------------------
; None
;
; This file was generated at 15:10 on 2015-04-25 by
;
; Automatic Topology Builder
;
; REVISION 2015-03-06
;-----------------------------------------------------------------------------
; Authors : Alpeshkumar K. Malde, Le Zuo, Matthew Breeze, Martin Stroet, Alan E. Mark
;
; Institute : Molecular Dynamics group,
; School of Chemistry and Molecular Biosciences (SCMB),
; The University of Queensland, QLD 4072, Australia
; URL : http://compbio.biosci.uq.edu.au/atb
; Citation : Malde AK, Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE.
; An Automated force field Topology Builder (ATB) and repository: version 1.0.
; Journal of Chemical Theory and Computation, 2011, 7(12), 4026-4037.
; http://pubs.acs.org/doi/abs/10.1021/ct200196m
;
; Disclaimer :
; While every effort has been made to ensure the accuracy and validity of parameters provided below
; the assignment of parameters is being based on an automated procedure combining data provided by a
; given user as well as calculations performed using third party software. They are provided as a guide.
; The authors of the ATB cannot guarantee that the parameters are complete or that the parameters provided
; are appropriate for use in any specific application. Users are advised to treat these parameters with discretion
; and to perform additional validation tests for their specific application if required. Neither the authors
; of the ATB or The University of Queensland except any responsibly for how the parameters may be used.
;
; Release notes and warnings:
; (1) The topology is based on a set of atomic coordinates and other data provided by the user after
; after quantum mechanical optimization of the structure using different levels of theory depending on
; the nature of the molecule.
; (2) In some cases the automatic bond, bond angle and dihedral type assignment is ambiguous.
; In these cases alternative type codes are provided at the end of the line.
; (3) While bonded parameters are taken where possible from the nominated force field non-standard bond, angle and dihedral
; type code may be incorporated in cases where an exact match could not be found. These are marked as "non-standard"
; or "uncertain" in comments.
; (4) In some cases it is not possible to assign an appropriate parameter automatically. "%" is used as a place holder
; for those fields that could not be determined automatically. The parameters in these fields must be assigned manually
; before the file can be used.
;-----------------------------------------------------------------------------
; Input Structure : QCWO
; Output : ALL ATOM topology
; Use in conjunction with the corresponding all atom PDB file.
;----------------------------------------------------------------------------
; Initial Guess Topology Generation:
; The topology was guessed from HF/STO-3G level in implicit water optimized geometry
; and MULLIKEN charges.
; Bonded and van der Waals parameters were taken from the GROMOS 54A7 parameter set.
;
; Topology file generated at 15:04 on 25 Apr 2015 for molecule
; None (IUPAC: [5-(methylamino)-2-{[4-({4-[(4-methylphenyl)amino]-3-(trihydroxy-$l^{4}-sulfanyl)phenyl}amino)phenyl]amino}phenyl]-$l^{4}-sulfanetriol, database identifier: QCWO)
; by Automatic Topology Builder(revision 2015-03-06).
;
[ moleculetype ]
; Name nrexcl
QCWO 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass total_charge
1 OM 1 QCWO O3 1 -0.249 15.9994
2 SDmso 1 QCWO S1 1 0.248 32.0600
3 OM 1 QCWO O1 1 -0.249 15.9994
4 OM 1 QCWO O2 1 -0.249 15.9994
5 C 1 QCWO C6 1 0.040 12.0110 ; -0.459
6 C 1 QCWO C7 2 -0.094 12.0110
7 HC 1 QCWO H4 2 0.094 1.0080 ; 0.000
8 C 1 QCWO C2 3 0.289 12.0110
9 NT 1 QCWO N1 3 -0.230 14.0067
10 H 1 QCWO H1 3 0.315 1.0080
11 C 1 QCWO C1 3 -0.053 12.0110
12 HC 1 QCWO H1 3 0.120 1.0080
13 HC 1 QCWO H2 3 0.120 1.0080
14 HC 1 QCWO H3 3 0.120 1.0080 ; 0.681
15 C 1 QCWO C3 4 -0.059 12.0110
16 HC 1 QCWO H2 4 0.122 1.0080
17 C 1 QCWO C4 4 0.003 12.0110
18 HC 1 QCWO H3 4 0.131 1.0080
19 C 1 QCWO C5 4 0.126 12.0110 ; 0.323
20 NT 1 QCWO N2 5 -0.195 14.0067
21 H 1 QCWO H5 5 0.269 1.0080
22 C 1 QCWO C8 5 0.073 12.0110
23 C 1 QCWO C9 5 -0.057 12.0110
24 HC 1 QCWO H6 5 0.089 1.0080 ; 0.179
25 C 1 QCWO C13 6 -0.057 12.0110
26 HC 1 QCWO H9 6 0.089 1.0080
27 C 1 QCWO C12 6 -0.061 12.0110
28 HC 1 QCWO H8 6 0.086 1.0080 ; 0.057
29 C 1 QCWO C11 7 0.104 12.0110
30 C 1 QCWO C10 7 -0.061 12.0110
31 HC 1 QCWO H7 7 0.086 1.0080
32 NT 1 QCWO N3 7 -0.336 14.0067
33 H 1 QCWO H10 7 0.179 1.0080
34 C 1 QCWO C14 7 0.081 12.0110
35 C 1 QCWO C15 7 -0.078 12.0110
36 HC 1 QCWO H11 7 0.069 1.0080 ; 0.044
37 C 1 QCWO C19 8 -0.076 12.0110
38 HC 1 QCWO H13 8 0.076 1.0080 ; 0.000
39 C 1 QCWO C18 9 -0.045 12.0110
40 SDmso 1 QCWO S2 9 0.057 32.0600
41 OM 1 QCWO O4 9 -0.249 15.9994
42 OM 1 QCWO O5 9 -0.249 15.9994
43 OM 1 QCWO O6 9 -0.249 15.9994 ; -0.735
44 C 1 QCWO C17 10 0.094 12.0110
45 C 1 QCWO C16 10 -0.078 12.0110
46 HC 1 QCWO H12 10 0.069 1.0080
47 NT 1 QCWO N4 10 -0.409 14.0067
48 H 1 QCWO H14 10 0.253 1.0080
49 C 1 QCWO C20 10 0.100 12.0110
50 C 1 QCWO C25 10 -0.099 12.0110
51 HC 1 QCWO H18 10 0.057 1.0080 ; -0.013
52 C 1 QCWO C21 11 -0.099 12.0110
53 HC 1 QCWO H15 11 0.057 1.0080
54 C 1 QCWO C22 11 -0.070 12.0110
55 HC 1 QCWO H16 11 0.058 1.0080 ; -0.054
56 C 1 QCWO C23 12 -0.013 12.0110
57 C 1 QCWO C24 12 -0.070 12.0110
58 HC 1 QCWO H17 12 0.058 1.0080
59 C 1 QCWO C26 12 -0.187 12.0110
60 HC 1 QCWO H11 12 0.063 1.0080
61 HC 1 QCWO H21 12 0.063 1.0080
62 HC 1 QCWO H31 12 0.063 1.0080 ; -0.023
; total charge of the molecule: 0.000
[ bonds ]
; ai aj funct c0 c1
1 2 2 0.1740 2.6700e+06
2 3 2 0.2040 5.0300e+06
2 4 2 0.2040 5.0300e+06
2 5 2 0.1830 5.6200e+06
5 6 2 0.1330 1.1800e+07
5 19 2 0.1520 5.4300e+06
6 7 2 0.1090 1.2300e+07
6 8 2 0.1480 5.7300e+06
8 9 2 0.1320 1.2000e+07
8 15 2 0.1470 8.7100e+06
9 10 2 0.1000 1.8700e+07
9 11 2 0.1480 5.7300e+06
11 12 2 0.1090 1.2300e+07
11 13 2 0.1090 1.2300e+07
11 14 2 0.1090 1.2300e+07
15 16 2 0.1090 1.2300e+07
15 17 2 0.1330 1.1800e+07
17 18 2 0.1090 1.2300e+07
17 19 2 0.1520 5.4300e+06
19 20 2 0.1320 1.2000e+07
20 21 2 0.1980 6.4000e+05
20 22 2 0.1470 8.7100e+06
22 23 2 0.1390 8.6600e+06
22 25 2 0.1390 8.6600e+06
23 24 2 0.1090 1.2300e+07
23 30 2 0.1390 8.6600e+06
25 26 2 0.1090 1.2300e+07
25 27 2 0.1390 8.6600e+06
27 28 2 0.1090 1.2300e+07
27 29 2 0.1390 8.6600e+06
29 30 2 0.1390 8.6600e+06
29 32 2 0.1470 8.7100e+06
30 31 2 0.1090 1.2300e+07
32 33 2 0.1000 1.8700e+07
32 34 2 0.1470 8.7100e+06
34 35 2 0.1390 8.6600e+06
34 37 2 0.1390 8.6600e+06
35 36 2 0.1090 1.2300e+07
35 45 2 0.1390 8.6600e+06
37 38 2 0.1090 1.2300e+07
37 39 2 0.1390 8.6600e+06
39 40 2 0.1830 5.6200e+06
39 44 2 0.1390 8.6600e+06
40 41 2 0.1940 1.3300e+06
40 42 2 0.1940 1.3300e+06
40 43 2 0.1840 1.0600e+06
44 45 2 0.1390 8.6600e+06
44 47 2 0.1400 8.5400e+06
45 46 2 0.1090 1.2300e+07
47 48 2 0.1100 1.2100e+07
47 49 2 0.1400 8.5400e+06
49 50 2 0.1390 8.6600e+06
49 52 2 0.1390 8.6600e+06
50 51 2 0.1090 1.2300e+07
50 57 2 0.1390 8.6600e+06
52 53 2 0.1090 1.2300e+07
52 54 2 0.1390 8.6600e+06
54 55 2 0.1090 1.2300e+07
54 56 2 0.1390 8.6600e+06
56 57 2 0.1390 8.6600e+06
56 59 2 0.1530 7.1500e+06
57 58 2 0.1090 1.2300e+07
59 60 2 0.1090 1.2300e+07
59 61 2 0.1090 1.2300e+07
59 62 2 0.1090 1.2300e+07
[ pairs ]
; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
1 6 1
1 19 1
3 6 1
3 19 1
4 6 1
4 19 1
5 21 1
5 22 1
6 10 1
6 11 1
8 12 1
8 13 1
8 14 1
10 12 1
10 13 1
10 14 1
10 15 1
11 15 1
17 21 1
17 22 1
19 23 1
19 25 1
21 23 1
21 25 1
27 33 1
27 34 1
29 35 1
29 37 1
30 33 1
30 34 1
33 35 1
33 37 1
37 41 1
37 42 1
37 43 1
39 48 1
39 49 1
41 44 1
42 44 1
43 44 1
44 50 1
44 52 1
45 48 1
45 49 1
48 50 1
48 52 1
54 60 1
54 61 1
54 62 1
57 60 1
57 61 1
57 62 1
[ angles ]
; ai aj ak funct angle fc
1 2 3 2 106.00 848.00
1 2 4 2 103.00 420.00
1 2 5 2 102.00 969.00
3 2 4 2 134.00 2590.00
3 2 5 2 106.75 503.00
4 2 5 2 106.75 503.00
2 5 6 2 118.00 1330.00
2 5 19 2 113.00 545.00
6 5 19 2 120.00 560.00
5 6 7 2 120.00 505.00
5 6 8 2 120.00 560.00
7 6 8 2 120.00 505.00
6 8 9 2 120.00 560.00
6 8 15 2 120.00 560.00
9 8 15 2 120.00 560.00
8 9 10 2 116.00 465.00
8 9 11 2 124.00 730.00
10 9 11 2 116.00 465.00
9 11 12 2 110.00 1270.00
9 11 13 2 109.60 450.00
9 11 14 2 107.57 484.00
12 11 13 2 110.30 524.00
12 11 14 2 109.60 450.00
13 11 14 2 110.00 1270.00
8 15 16 2 120.00 505.00
8 15 17 2 120.00 560.00
16 15 17 2 120.00 505.00
15 17 18 2 120.00 505.00
15 17 19 2 120.00 560.00
18 17 19 2 120.00 505.00
5 19 17 2 111.00 530.00
5 19 20 2 115.00 610.00
17 19 20 2 126.00 640.00
19 20 21 2 109.50 425.00
19 20 22 2 121.00 685.00
21 20 22 2 123.00 415.00
20 22 23 2 120.00 560.00
20 22 25 2 120.00 560.00
23 22 25 2 120.00 560.00
22 23 24 2 120.00 505.00
22 23 30 2 120.00 560.00
24 23 30 2 120.00 505.00
22 25 26 2 120.00 505.00
22 25 27 2 120.00 560.00
26 25 27 2 120.00 505.00
25 27 28 2 120.00 505.00
25 27 29 2 120.00 560.00
28 27 29 2 120.00 505.00
27 29 30 2 120.00 560.00
27 29 32 2 120.00 560.00
30 29 32 2 120.00 560.00
23 30 29 2 120.00 560.00
23 30 31 2 120.00 505.00
29 30 31 2 120.00 505.00
29 32 33 2 109.50 425.00
29 32 34 2 116.00 620.00
33 32 34 2 109.50 425.00
32 34 35 2 120.00 560.00
32 34 37 2 120.00 560.00
35 34 37 2 120.00 560.00
34 35 36 2 120.00 505.00
34 35 45 2 120.00 560.00
36 35 45 2 120.00 505.00
34 37 38 2 120.00 505.00
34 37 39 2 120.00 560.00
38 37 39 2 120.00 505.00
37 39 40 2 118.00 1330.00
37 39 44 2 120.00 560.00
40 39 44 2 125.00 750.00
39 40 41 2 106.75 503.00
39 40 42 2 106.75 503.00
39 40 43 2 106.75 503.00
41 40 42 2 117.20 636.00
41 40 43 2 109.50 285.00
42 40 43 2 113.00 545.00
39 44 45 2 120.00 560.00
39 44 47 2 120.00 560.00
45 44 47 2 120.00 560.00
35 45 44 2 120.00 560.00
35 45 46 2 120.00 505.00
44 45 46 2 120.00 505.00
44 47 48 2 109.50 425.00
44 47 49 2 121.00 685.00
48 47 49 2 115.00 460.00
47 49 50 2 126.00 640.00
47 49 52 2 115.00 610.00
50 49 52 2 120.00 560.00
49 50 51 2 120.00 505.00
49 50 57 2 120.00 560.00
51 50 57 2 120.00 505.00
49 52 53 2 120.00 505.00
49 52 54 2 120.00 560.00
53 52 54 2 120.00 505.00
52 54 55 2 120.00 505.00
52 54 56 2 120.00 560.00
55 54 56 2 120.00 505.00
54 56 57 2 120.00 560.00
54 56 59 2 120.00 560.00
57 56 59 2 120.00 560.00
50 57 56 2 120.00 560.00
50 57 58 2 120.00 505.00
56 57 58 2 120.00 505.00
56 59 60 2 111.00 530.00
56 59 61 2 111.00 530.00
56 59 62 2 111.00 530.00
60 59 61 2 108.00 465.00
60 59 62 2 108.53 443.00
61 59 62 2 107.57 484.00
[ dihedrals ]
; GROMOS improper dihedrals
; ai aj ak al funct angle fc
8 6 5 19 2 0.00 167.36
6 5 19 17 2 0.00 167.36
5 19 17 15 2 0.00 167.36
19 17 15 8 2 0.00 167.36
17 15 8 6 2 0.00 167.36
15 8 6 5 2 0.00 167.36
22 23 30 29 2 0.00 167.36
23 30 29 27 2 0.00 167.36
30 29 27 25 2 0.00 167.36
29 27 25 22 2 0.00 167.36
27 25 22 23 2 0.00 167.36
25 22 23 30 2 0.00 167.36
34 37 39 44 2 0.00 167.36
37 39 44 45 2 0.00 167.36
39 44 45 35 2 0.00 167.36
44 45 35 34 2 0.00 167.36
45 35 34 37 2 0.00 167.36
35 34 37 39 2 0.00 167.36
49 50 57 56 2 0.00 167.36
50 57 56 54 2 0.00 167.36
57 56 54 52 2 0.00 167.36
56 54 52 49 2 0.00 167.36
54 52 49 50 2 0.00 167.36
52 49 50 57 2 0.00 167.36
9 8 10 11 2 0.00 167.36
8 6 9 15 2 0.00 167.36
15 8 16 17 2 0.00 167.36
17 15 18 19 2 0.00 167.36
19 5 17 20 2 0.00 167.36
5 2 6 19 2 0.00 167.36
6 5 7 8 2 0.00 167.36
20 19 21 22 2 0.00 167.36
22 20 23 25 2 0.00 167.36
23 22 24 30 2 0.00 167.36
30 23 29 31 2 0.00 167.36
29 27 30 32 2 0.00 167.36
27 25 28 29 2 0.00 167.36
25 22 26 27 2 0.00 167.36
34 32 35 37 2 0.00 167.36
35 34 36 45 2 0.00 167.36
45 35 44 46 2 0.00 167.36
44 39 45 47 2 0.00 167.36
39 37 40 44 2 0.00 167.36
37 34 38 39 2 0.00 167.36
49 47 50 52 2 0.00 167.36
52 49 53 54 2 0.00 167.36
54 52 55 56 2 0.00 167.36
56 54 57 59 2 0.00 167.36
57 50 56 58 2 0.00 167.36
50 49 51 57 2 0.00 167.36
[ dihedrals ]
; ai aj ak al funct ph0 cp mult
3 2 5 19 1 0.00 1.00 6
15 8 9 11 1 180.00 33.50 2
8 9 11 12 1 180.00 1.00 6
17 19 20 22 1 180.00 33.50 2
19 20 22 23 1 0.00 0.42 2
30 29 32 34 1 0.00 0.42 2
29 32 34 35 1 0.00 0.42 2
44 39 40 41 1 0.00 1.00 6
45 44 47 49 1 0.00 0.42 2
44 47 49 52 1 180.00 33.50 2
54 56 59 60 1 0.00 1.00 6
[ exclusions ]
; ai aj funct ; GROMOS 1-4 exclusions
2 7
2 8
2 17
2 20
5 9
5 15
5 18
6 16
6 17
6 20
7 9
7 15
7 19
8 18
8 19
9 16
9 17
15 20
16 18
16 19
18 20
20 24
20 26
20 27
20 30
22 28
22 29
22 31
23 26
23 27
23 32
24 25
24 29
24 31
25 30
25 32
26 28
26 29
27 31
28 30
28 32
31 32
32 36
32 38
32 39
32 45
34 40
34 44
34 46
35 38
35 39
35 47
36 37
36 44
36 46
37 45
37 47
38 40
38 44
39 46
40 45
40 47
46 47
47 51
47 53
47 54
47 57
49 55
49 56
49 58
50 53
50 54
50 59
51 52
51 56
51 58
52 57
52 59
53 55
53 56
54 58
55 57
55 59
58 59
Friday, April 24, 2015
A general chemical structure of polyaniline and its repeating units
.jpg)
%2BA%2Bgeneral%2Bchemical%2Bstructure%2Bof%2Bpolyaniline%2C%2B(b)%2BReduced%2Brepeating%2Bunit%2C%2Band%2B(c)%2Boxidized%2Brepeating%2Bunit.png)
(a) A general chemical structure of polyaniline,
(b) Reduced repeating unit, and
(c) oxidized repeating unit
Wednesday, April 01, 2015
Does the type of chemical bond (single, double, triple), built by JSME Molecular Editor, directly influence on the final result of ATB builder (http://compbio.biosci.uq.edu.au/atb/), not by number of built protons?
I built a molecule with a some double bond, number of protons is correct, however finally ATB's "Show structure" option shows this bond as a single bond, however number of protons there as for a double bond.
Is it an error of visualization only or built topology files have errors?
I built a molecule with a some double bond, number of protons is correct, however finally ATB's "Show structure" option shows this bond as a single bond, however number of protons there as for a double bond.
Is it an error of visualization only or built topology files have errors?
Friday, March 27, 2015
.png)
Sunday, March 15, 2015
Alkil Tetraaniline, HT (n=6) : Text Drawing
c-c=c-n-c=c-c-n-c-c=c-n-c=c-c-n-c=c-c-n-c-c-c-c-c-c " | | " " | | " | " " c-c=c c=c-c c-c=c c=c-c c=c-c o
Wednesday, March 11, 2015
Toluene Prodgr
The PDB file (all hydrogens)
The PDB file (polar/aromatic hydrogens)
The PDB file (polar hydrogens)
The PDB file (no hydrogens)
The GROMACS topology
REMARK REMARK REMARK This file was generated by PRODRG version AA100323.0717 REMARK PRODRG written/copyrighted by Daan van Aalten REMARK and Alexander Schuettelkopf REMARK REMARK Questions/comments to dava@davapc1.bioch.dundee.ac.uk REMARK REMARK When using this software in a publication, cite: REMARK A. W. Schuettelkopf and D. M. F. van Aalten (2004). REMARK PRODRG - a tool for high-throughput crystallography REMARK of protein-ligand complexes. REMARK Acta Crystallogr. D60, 1355--1363. REMARK REMARK HETATM 1 CAG DRG 1 -7.620 3.400 8.770 1.00 20.00 C HETATM 2 HAG DRG 1 -6.729 2.808 8.977 1.00 20.00 H HETATM 3 HAH DRG 1 -7.326 4.380 8.395 1.00 20.00 H HETATM 4 HAI DRG 1 -8.244 3.492 9.659 1.00 20.00 H HETATM 5 CAC DRG 1 -8.400 2.750 7.810 1.00 20.00 C HETATM 6 CAB DRG 1 -7.960 1.520 7.260 1.00 20.00 C HETATM 7 HAB DRG 1 -7.030 1.060 7.600 1.00 20.00 H HETATM 8 CAA DRG 1 -8.740 0.870 6.280 1.00 20.00 C HETATM 9 HAA DRG 1 -8.410 -0.070 5.850 1.00 20.00 H HETATM 10 CAD DRG 1 -9.950 1.460 5.860 1.00 20.00 C HETATM 11 HAD DRG 1 -10.550 0.960 5.100 1.00 20.00 H HETATM 12 CAE DRG 1 -10.400 2.690 6.400 1.00 20.00 C HETATM 13 HAE DRG 1 -11.340 3.130 6.070 1.00 20.00 H HETATM 14 CAF DRG 1 -9.620 3.340 7.380 1.00 20.00 C HETATM 15 HAF DRG 1 -9.960 4.280 7.800 1.00 20.00 H CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 14 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 5 12 15 CONECT 15 14 END
The PDB file (polar/aromatic hydrogens)
REMARK REMARK REMARK This file was generated by PRODRG version AA100323.0717 REMARK PRODRG written/copyrighted by Daan van Aalten REMARK and Alexander Schuettelkopf REMARK REMARK Questions/comments to dava@davapc1.bioch.dundee.ac.uk REMARK REMARK When using this software in a publication, cite: REMARK A. W. Schuettelkopf and D. M. F. van Aalten (2004). REMARK PRODRG - a tool for high-throughput crystallography REMARK of protein-ligand complexes. REMARK Acta Crystallogr. D60, 1355--1363. REMARK REMARK HETATM 1 CAG DRG 1 -7.620 3.400 8.770 1.00 20.00 C HETATM 2 CAC DRG 1 -8.400 2.750 7.810 1.00 20.00 C HETATM 3 CAB DRG 1 -7.960 1.520 7.260 1.00 20.00 C HETATM 4 HAB DRG 1 -7.030 1.060 7.600 1.00 20.00 H HETATM 5 CAA DRG 1 -8.740 0.870 6.280 1.00 20.00 C HETATM 6 HAA DRG 1 -8.410 -0.070 5.850 1.00 20.00 H HETATM 7 CAD DRG 1 -9.950 1.460 5.860 1.00 20.00 C HETATM 8 HAD DRG 1 -10.550 0.960 5.100 1.00 20.00 H HETATM 9 CAE DRG 1 -10.400 2.690 6.400 1.00 20.00 C HETATM 10 HAE DRG 1 -11.340 3.130 6.070 1.00 20.00 H HETATM 11 CAF DRG 1 -9.620 3.340 7.380 1.00 20.00 C HETATM 12 HAF DRG 1 -9.960 4.280 7.800 1.00 20.00 H CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 2 9 12 CONECT 12 11 END
The PDB file (polar hydrogens)
REMARK REMARK REMARK This file was generated by PRODRG version AA100323.0717 REMARK PRODRG written/copyrighted by Daan van Aalten REMARK and Alexander Schuettelkopf REMARK REMARK Questions/comments to dava@davapc1.bioch.dundee.ac.uk REMARK REMARK When using this software in a publication, cite: REMARK A. W. Schuettelkopf and D. M. F. van Aalten (2004). REMARK PRODRG - a tool for high-throughput crystallography REMARK of protein-ligand complexes. REMARK Acta Crystallogr. D60, 1355--1363. REMARK REMARK HETATM 1 CAG DRG 1 -7.620 3.400 8.770 1.00 20.00 C HETATM 2 CAC DRG 1 -8.400 2.750 7.810 1.00 20.00 C HETATM 3 CAB DRG 1 -7.960 1.520 7.260 1.00 20.00 C HETATM 4 CAA DRG 1 -8.740 0.870 6.280 1.00 20.00 C HETATM 5 CAD DRG 1 -9.950 1.460 5.860 1.00 20.00 C HETATM 6 CAE DRG 1 -10.400 2.690 6.400 1.00 20.00 C HETATM 7 CAF DRG 1 -9.620 3.340 7.380 1.00 20.00 C CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 2 6 END
The PDB file (no hydrogens)
REMARK REMARK REMARK This file was generated by PRODRG version AA100323.0717 REMARK PRODRG written/copyrighted by Daan van Aalten REMARK and Alexander Schuettelkopf REMARK REMARK Questions/comments to dava@davapc1.bioch.dundee.ac.uk REMARK REMARK When using this software in a publication, cite: REMARK A. W. Schuettelkopf and D. M. F. van Aalten (2004). REMARK PRODRG - a tool for high-throughput crystallography REMARK of protein-ligand complexes. REMARK Acta Crystallogr. D60, 1355--1363. REMARK REMARK HETATM 1 CAG DRG 1 -7.620 3.400 8.770 1.00 20.00 C HETATM 2 CAC DRG 1 -8.400 2.750 7.810 1.00 20.00 C HETATM 3 CAB DRG 1 -7.960 1.520 7.260 1.00 20.00 C HETATM 4 CAA DRG 1 -8.740 0.870 6.280 1.00 20.00 C HETATM 5 CAD DRG 1 -9.950 1.460 5.860 1.00 20.00 C HETATM 6 CAE DRG 1 -10.400 2.690 6.400 1.00 20.00 C HETATM 7 CAF DRG 1 -9.620 3.340 7.380 1.00 20.00 C CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 2 6 END
The GROMACS topology
;
;
; This file was generated by PRODRG version AA100323.0717
; PRODRG written/copyrighted by Daan van Aalten
; and Alexander Schuettelkopf
;
; Questions/comments to dava@davapc1.bioch.dundee.ac.uk
;
; When using this software in a publication, cite:
; A. W. Schuettelkopf and D. M. F. van Aalten (2004).
; PRODRG - a tool for high-throughput crystallography
; of protein-ligand complexes.
; Acta Crystallogr. D60, 1355--1363.
;
;
[ moleculetype ]
; Name nrexcl
DRG 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CH3 1 DRG CAG 1 0.040 15.0350
2 C 1 DRG CAC 1 -0.020 12.0110
3 CR1 1 DRG CAB 1 -0.012 12.0110
4 HC 1 DRG HAB 1 0.008 1.0080
5 CR1 1 DRG CAA 1 -0.012 12.0110
6 HC 1 DRG HAA 1 0.008 1.0080
7 CR1 1 DRG CAD 1 -0.012 12.0110
8 HC 1 DRG HAD 1 0.008 1.0080
9 CR1 1 DRG CAE 1 -0.012 12.0110
10 HC 1 DRG HAE 1 0.008 1.0080
11 CR1 1 DRG CAF 1 -0.012 12.0110
12 HC 1 DRG HAF 1 0.008 1.0080
[ bonds ]
; ai aj fu c0, c1, ...
2 1 2 0.139 8660000.0 0.139 8660000.0 ; CAC CAG
2 3 2 0.139 10800000.0 0.139 10800000.0 ; CAC CAB
2 11 2 0.139 10800000.0 0.139 10800000.0 ; CAC CAF
3 4 2 0.109 12300000.0 0.109 12300000.0 ; CAB HAB
3 5 2 0.139 10800000.0 0.139 10800000.0 ; CAB CAA
5 6 2 0.109 12300000.0 0.109 12300000.0 ; CAA HAA
5 7 2 0.139 10800000.0 0.139 10800000.0 ; CAA CAD
7 8 2 0.109 12300000.0 0.109 12300000.0 ; CAD HAD
7 9 2 0.139 10800000.0 0.139 10800000.0 ; CAD CAE
9 10 2 0.109 12300000.0 0.109 12300000.0 ; CAE HAE
9 11 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAF
11 12 2 0.109 12300000.0 0.109 12300000.0 ; CAF HAF
[ pairs ]
; ai aj fu c0, c1, ...
1 4 1 ; CAG HAB
1 5 1 ; CAG CAA
1 9 1 ; CAG CAE
1 12 1 ; CAG HAF
2 6 1 ; CAC HAA
2 7 1 ; CAC CAD
2 10 1 ; CAC HAE
3 8 1 ; CAB HAD
3 9 1 ; CAB CAE
3 12 1 ; CAB HAF
4 6 1 ; HAB HAA
4 7 1 ; HAB CAD
4 11 1 ; HAB CAF
5 10 1 ; CAA HAE
5 11 1 ; CAA CAF
6 8 1 ; HAA HAD
6 9 1 ; HAA CAE
7 12 1 ; CAD HAF
8 10 1 ; HAD HAE
8 11 1 ; HAD CAF
10 12 1 ; HAE HAF
[ angles ]
; ai aj ak fu c0, c1, ...
1 2 3 2 120.0 560.0 120.0 560.0 ; CAG CAC CAB
1 2 11 2 120.0 560.0 120.0 560.0 ; CAG CAC CAF
3 2 11 2 120.0 560.0 120.0 560.0 ; CAB CAC CAF
2 3 4 2 120.0 505.0 120.0 505.0 ; CAC CAB HAB
2 3 5 2 120.0 505.0 120.0 505.0 ; CAC CAB CAA
4 3 5 2 120.0 505.0 120.0 505.0 ; HAB CAB CAA
3 5 6 2 120.0 505.0 120.0 505.0 ; CAB CAA HAA
3 5 7 2 120.0 505.0 120.0 505.0 ; CAB CAA CAD
6 5 7 2 120.0 505.0 120.0 505.0 ; HAA CAA CAD
5 7 8 2 120.0 505.0 120.0 505.0 ; CAA CAD HAD
5 7 9 2 120.0 505.0 120.0 505.0 ; CAA CAD CAE
8 7 9 2 120.0 505.0 120.0 505.0 ; HAD CAD CAE
7 9 10 2 120.0 505.0 120.0 505.0 ; CAD CAE HAE
7 9 11 2 120.0 505.0 120.0 505.0 ; CAD CAE CAF
10 9 11 2 120.0 505.0 120.0 505.0 ; HAE CAE CAF
2 11 9 2 120.0 505.0 120.0 505.0 ; CAC CAF CAE
2 11 12 2 120.0 505.0 120.0 505.0 ; CAC CAF HAF
9 11 12 2 120.0 505.0 120.0 505.0 ; CAE CAF HAF
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
2 1 11 3 2 0.0 167.4 0.0 167.4 ; imp CAC CAG CAF CAB
3 2 5 4 2 0.0 167.4 0.0 167.4 ; imp CAB CAC CAA HAB
5 3 7 6 2 0.0 167.4 0.0 167.4 ; imp CAA CAB CAD HAA
7 5 9 8 2 0.0 167.4 0.0 167.4 ; imp CAD CAA CAE HAD
9 7 11 10 2 0.0 167.4 0.0 167.4 ; imp CAE CAD CAF HAE
11 2 9 12 2 0.0 167.4 0.0 167.4 ; imp CAF CAC CAE HAF
2 3 5 7 2 0.0 209.3 0.0 209.3 ; imp CAC CAB CAA CAD
3 5 7 9 2 0.0 209.3 0.0 209.3 ; imp CAB CAA CAD CAE
5 7 9 11 2 0.0 209.3 0.0 209.3 ; imp CAA CAD CAE CAF
7 9 11 2 2 0.0 209.3 0.0 209.3 ; imp CAD CAE CAF CAC
9 11 2 3 2 0.0 209.3 0.0 209.3 ; imp CAE CAF CAC CAB
11 2 3 5 2 0.0 209.3 0.0 209.3 ; imp CAF CAC CAB CAA
Friday, March 06, 2015
Steps to Perform a Simulation
Below is presented a generalised procedure for performing a simulation. The exact steps and processes involved will vary depending on exactly what is being attempted. Use as a general guide only!
- Clearly identify the property / phenomena of interest to be studied by performing the simulation. Do not continue further until you are clear on this!
- Select the appropriate tools to be able to perform the simulation and observe the property / phenomena of interest. It is important to read and familiarise yourself with publications by other researchers on similar systems. Tools include:
- software to perform the simulation with, consideration of force field may influence this decision.
- force field which describes how the atoms / particles within the system interact with each other. Select one that is appropriate for the system being studied and the property / phenomena of interest. Very important and non-trivial step! Consider now how you will analyze your simulation data to make your observations. - Obtain / generate the initial coordinate file for each molecule to be placed within the system. The page linked there has some software suggestions.
- Generate the raw starting structure for the system by placing the molecules within the coordinate file as appropriate. Molecules may be specifically placed or arranged randomly.
- Obtain / generate the topology file for the system, using (for example)
- pdb2gmx,
- SwissParam (for CHARMM forcefield),
- PRODRG (for ffgmx/GROMOS96 43A1),
- Automated Topology Builder (for GROMOS96 53A6),
- MKTOP (for OPLS/AA) or
- your favourite text editor in concert with chapter 5 of theGROMACS Manual.
- For the AMBER force fields, antechamber or acpype might be appropriate. - Describe a simulation box (e.g. using editconf) whose size is appropriate for the eventual density you would like, fill it with solvent (e.g. using genbox), and add any counter-ions needed to neutralize the system (e.g. using grompp and genion). In these steps you may need to edit your topology file to stay current with your coordinate file.
- Run an energy minimization on the system (using grompp and mdrun). This is required to sort out any bad starting structures caused during generation of the system, which may cause the production simulation to crash. It may be necessary also to minimize your solute structure in vacuo before introducing solvent molecules (or your lipid bilayer or whatever else). You should consider using flexible water models and not using bond constraints or frozen groups. The use of position restraints and/or distance restraints should be evaluated carefully.
- Select the appropriate simulation parameters for the equilibration simulation (defined in .mdp file). You need to choose simulation parameters that are consistent with how force field was derived. You may need to simulate at NVT with position restraints on your solvent and/or solute to get the temperature almost right, then relax to NPT to fix the density (which should be done with Berendsen until after the density is stabilized, before a further switch to a barostat that produces the correct ensemble), then move further (if needed) to reach your production simulation ensemble (e.g. NVT, NVE). If you have problems here with the system blowing up, consider using the suggestions on that page, e.g. position restraints on solutes, or not using bond constraints, or using smaller integration timesteps, or several gentler heating stage(s).
- Run the equilibration simulation for sufficient time so that the system relaxes sufficiently in the target ensemble to allow the production run to be commenced (using grompp and mdrun, then g_energy and trajectory visualization tools).
- Select the appropriate simulation parameters for the production simulation (defined in .mdp file). In particular, be careful not to re-generate the velocities. You still need to be consistent with how the force field was derived and how to measure the property / phenomena of interest.
- Run the production simulation for sufficient time so that property / phenomena of interest can be observed in required detail (using grompp / tpbconv and mdrun).
- Analyse / visualise the resulting trajectory and data files to obtain information on the property / phenomena of interest.
Thursday, March 05, 2015
Fatal error: Atomtype SDMSO not found
Fatal error:
Atomtype SDMSO not found
Error was deleted by changing SDMSO into SDmso in the itp file, obtained from the site of topology calculation PRODRG.
Atomtype SDMSO not found
Error was deleted by changing SDMSO into SDmso in the itp file, obtained from the site of topology calculation PRODRG.
25 SDMSO 1 AMO SAB 6 1.652 32.0600
topol.top
; ; File 'topol.top' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Wed Mar 04 23:33:55 2015 ; ; This is your topology file ; "Torture You.... Yeah, That's a Good Idea, I Like That." (Pulp Fiction) ; ; Include forcefield parameters #include "ffG43a1.itp" #include "AMO.ITP" [ system ] AMO 4 [ molecules ] AMO 4
AMO.itp
;
;
; This file was generated by PRODRG version AA100323.0717
; PRODRG written/copyrighted by Daan van Aalten
; and Alexander Schuettelkopf
;
; Questions/comments to dava@davapc1.bioch.dundee.ac.uk
;
; When using this software in a publication, cite:
; A. W. Schuettelkopf and D. M. F. van Aalten (2004).
; PRODRG - a tool for high-throughput crystallography
; of protein-ligand complexes.
; Acta Crystallogr. D60, 1355--1363.
;
;
[ moleculetype ]
; Name nrexcl
AMO 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CH3 1 AMO CBE 1 -0.011 15.0350
2 CH2 1 AMO CBD 1 0.011 14.0270
3 CH2 1 AMO CBC 2 0.000 14.0270
4 CH2 1 AMO CBB 2 0.000 14.0270
5 CH2 1 AMO CBA 2 0.001 14.0270
6 CH2 1 AMO CAZ 2 -0.001 14.0270
7 CH2 1 AMO CAY 3 0.000 14.0270
8 CH2 1 AMO CAX 3 0.002 14.0270
9 CH2 1 AMO CAW 3 0.000 14.0270
10 CH2 1 AMO CAV 3 0.000 14.0270
11 CH2 1 AMO CAU 3 0.000 14.0270
12 CH2 1 AMO CAT 3 -0.001 14.0270
13 CH2 1 AMO CAS 3 -0.001 14.0270
14 CH2 1 AMO CAR 4 0.037 14.0270
15 CH2 1 AMO CAQ 4 0.038 14.0270
16 CH2 1 AMO CAP 4 0.038 14.0270
17 CH2 1 AMO CAO 4 0.036 14.0270
18 CH2 1 AMO CAN 4 0.038 14.0270
19 C 1 AMO CAL 4 0.219 12.0110
20 O 1 AMO OAM 4 -0.406 15.9994
21 C 1 AMO CAJ 5 -0.002 12.0110
22 CR1 1 AMO CAK 5 -0.002 12.0110
23 HC 1 AMO HAK 5 0.006 1.0080
24 C 1 AMO CAE 5 -0.002 12.0110
25 SDMSO 1 AMO SAB 6 1.652 32.0600
26 OM 1 AMO OAC 6 -0.569 15.9994
27 OM 1 AMO OAD 6 -0.569 15.9994
28 OM 1 AMO OAA 6 -0.569 15.9994
29 CR1 1 AMO CAI 6 -0.015 12.0110
30 HC 1 AMO HAI 6 0.001 1.0080
31 CR1 1 AMO CAG 6 -0.016 12.0110
32 HC 1 AMO HAG 6 0.001 1.0080
33 C 1 AMO CAF 6 0.084 12.0110
34 N 1 AMO NAH 7 0.032 14.0067
35 H 1 AMO HAH 7 -0.027 1.0080
36 C 1 AMO CBF 7 0.032 12.0110
37 CR1 1 AMO CBJ 7 -0.037 12.0110
38 HC 1 AMO HBQ 7 0.000 1.0080
39 CR1 1 AMO CBK 8 -0.021 12.0110
40 HC 1 AMO HBR 8 0.001 1.0080
41 CR1 1 AMO CBG 8 -0.020 12.0110
42 HC 1 AMO HBO 8 0.000 1.0080
43 CR1 1 AMO CBH 8 -0.021 12.0110
44 HC 1 AMO HBP 8 0.001 1.0080
45 C 1 AMO CBI 8 0.060 12.0110
46 N 1 AMO NBL 9 0.044 14.0067
47 H 1 AMO HBZ 9 -0.020 1.0080
48 C 1 AMO CBM 9 0.044 12.0110
49 CR1 1 AMO CBO 9 -0.028 12.0110
50 HC 1 AMO HBT 9 0.000 1.0080
51 C 1 AMO CBP 9 -0.040 12.0110
52 SDMSO 1 AMO SCA 10 1.652 32.0600
53 OM 1 AMO OCC 10 -0.569 15.9994
54 OM 1 AMO OCD 10 -0.569 15.9994
55 OM 1 AMO OCB 10 -0.569 15.9994
56 CR1 1 AMO CBN 10 -0.015 12.0110
57 HC 1 AMO HBS 10 0.001 1.0080
58 CR1 1 AMO CBR 10 -0.016 12.0110
59 HC 1 AMO HBU 10 0.001 1.0080
60 C 1 AMO CBQ 10 0.084 12.0110
61 N 1 AMO NBS 11 0.032 14.0067
62 H 1 AMO HB0 11 -0.027 1.0080
63 C 1 AMO CBT 11 0.032 12.0110
64 CR1 1 AMO CBU 11 -0.037 12.0110
65 HC 1 AMO HBV 11 0.000 1.0080
66 CR1 1 AMO CBV 12 -0.019 12.0110
67 HC 1 AMO HBW 12 0.001 1.0080
68 C 1 AMO CBW 12 0.064 12.0110
69 NT 1 AMO NBZ 12 0.019 14.0067
70 H 1 AMO HB2 12 -0.014 1.0080
71 H 1 AMO HB1 12 -0.014 1.0080
72 CR1 1 AMO CBY 12 -0.020 12.0110
73 HC 1 AMO HBY 12 0.001 1.0080
74 CR1 1 AMO CBX 12 -0.019 12.0110
75 HC 1 AMO HBX 12 0.001 1.0080
[ bonds ]
; ai aj fu c0, c1, ...
2 1 2 0.153 7150000.0 0.153 7150000.0 ; CBD CBE
2 3 2 0.153 7150000.0 0.153 7150000.0 ; CBD CBC
3 4 2 0.153 7150000.0 0.153 7150000.0 ; CBC CBB
4 5 2 0.153 7150000.0 0.153 7150000.0 ; CBB CBA
5 6 2 0.153 7150000.0 0.153 7150000.0 ; CBA CAZ
6 7 2 0.153 7150000.0 0.153 7150000.0 ; CAZ CAY
7 8 2 0.153 7150000.0 0.153 7150000.0 ; CAY CAX
8 9 2 0.153 7150000.0 0.153 7150000.0 ; CAX CAW
9 10 2 0.153 7150000.0 0.153 7150000.0 ; CAW CAV
10 11 2 0.153 7150000.0 0.153 7150000.0 ; CAV CAU
11 12 2 0.153 7150000.0 0.153 7150000.0 ; CAU CAT
12 13 2 0.153 7150000.0 0.153 7150000.0 ; CAT CAS
13 14 2 0.153 7150000.0 0.153 7150000.0 ; CAS CAR
14 15 2 0.153 7150000.0 0.153 7150000.0 ; CAR CAQ
15 16 2 0.153 7150000.0 0.153 7150000.0 ; CAQ CAP
16 17 2 0.153 7150000.0 0.153 7150000.0 ; CAP CAO
17 18 2 0.153 7150000.0 0.153 7150000.0 ; CAO CAN
19 18 2 0.153 7150000.0 0.153 7150000.0 ; CAL CAN
19 20 2 0.123 16600000.0 0.123 16600000.0 ; CAL OAM
21 19 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAL
21 22 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAK
21 29 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAI
22 23 2 0.109 12300000.0 0.109 12300000.0 ; CAK HAK
24 22 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAK
24 25 2 0.175 2619184.0 0.175 2619184.0 ; CAE SAB
24 33 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAF
25 26 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAC
25 27 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAD
25 28 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAA
29 30 2 0.109 12300000.0 0.109 12300000.0 ; CAI HAI
29 31 2 0.139 10800000.0 0.139 10800000.0 ; CAI CAG
31 32 2 0.109 12300000.0 0.109 12300000.0 ; CAG HAG
33 31 2 0.139 10800000.0 0.139 10800000.0 ; CAF CAG
33 34 2 0.133 10600000.0 0.133 10600000.0 ; CAF NAH
34 35 2 0.100 18700000.0 0.100 18700000.0 ; NAH HAH
36 34 2 0.133 10600000.0 0.133 10600000.0 ; CBF NAH
36 37 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBJ
36 41 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBG
37 38 2 0.109 12300000.0 0.109 12300000.0 ; CBJ HBQ
37 39 2 0.139 10800000.0 0.139 10800000.0 ; CBJ CBK
39 40 2 0.109 12300000.0 0.109 12300000.0 ; CBK HBR
45 39 2 0.139 10800000.0 0.139 10800000.0 ; CBI CBK
41 42 2 0.109 12300000.0 0.109 12300000.0 ; CBG HBO
41 43 2 0.139 10800000.0 0.139 10800000.0 ; CBG CBH
43 44 2 0.109 12300000.0 0.109 12300000.0 ; CBH HBP
45 43 2 0.139 10800000.0 0.139 10800000.0 ; CBI CBH
45 46 2 0.133 10600000.0 0.133 10600000.0 ; CBI NBL
46 47 2 0.100 18700000.0 0.100 18700000.0 ; NBL HBZ
48 46 2 0.133 10600000.0 0.133 10600000.0 ; CBM NBL
48 49 2 0.139 10800000.0 0.139 10800000.0 ; CBM CBO
48 56 2 0.139 10800000.0 0.139 10800000.0 ; CBM CBN
49 50 2 0.109 12300000.0 0.109 12300000.0 ; CBO HBT
51 49 2 0.139 10800000.0 0.139 10800000.0 ; CBP CBO
51 52 2 0.175 2619184.0 0.175 2619184.0 ; CBP SCA
51 60 2 0.139 10800000.0 0.139 10800000.0 ; CBP CBQ
52 53 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCC
52 54 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCD
52 55 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCB
56 57 2 0.109 12300000.0 0.109 12300000.0 ; CBN HBS
56 58 2 0.139 10800000.0 0.139 10800000.0 ; CBN CBR
58 59 2 0.109 12300000.0 0.109 12300000.0 ; CBR HBU
60 58 2 0.139 10800000.0 0.139 10800000.0 ; CBQ CBR
60 61 2 0.133 10600000.0 0.133 10600000.0 ; CBQ NBS
61 62 2 0.100 18700000.0 0.100 18700000.0 ; NBS HB0
63 61 2 0.133 10600000.0 0.133 10600000.0 ; CBT NBS
63 64 2 0.139 10800000.0 0.139 10800000.0 ; CBT CBU
63 74 2 0.139 10800000.0 0.139 10800000.0 ; CBT CBX
64 65 2 0.109 12300000.0 0.109 12300000.0 ; CBU HBV
64 66 2 0.139 10800000.0 0.139 10800000.0 ; CBU CBV
66 67 2 0.109 12300000.0 0.109 12300000.0 ; CBV HBW
68 66 2 0.139 10800000.0 0.139 10800000.0 ; CBW CBV
68 69 2 0.133 10600000.0 0.133 10600000.0 ; CBW NBZ
68 72 2 0.139 10800000.0 0.139 10800000.0 ; CBW CBY
69 70 2 0.100 18700000.0 0.100 18700000.0 ; NBZ HB2
69 71 2 0.100 18700000.0 0.100 18700000.0 ; NBZ HB1
72 73 2 0.109 12300000.0 0.109 12300000.0 ; CBY HBY
72 74 2 0.139 10800000.0 0.139 10800000.0 ; CBY CBX
74 75 2 0.109 12300000.0 0.109 12300000.0 ; CBX HBX
[ pairs ]
; ai aj fu c0, c1, ...
1 4 1 ; CBE CBB
2 5 1 ; CBD CBA
3 6 1 ; CBC CAZ
4 7 1 ; CBB CAY
5 8 1 ; CBA CAX
6 9 1 ; CAZ CAW
7 10 1 ; CAY CAV
8 11 1 ; CAX CAU
9 12 1 ; CAW CAT
10 13 1 ; CAV CAS
11 14 1 ; CAU CAR
12 15 1 ; CAT CAQ
13 16 1 ; CAS CAP
14 17 1 ; CAR CAO
15 18 1 ; CAQ CAN
16 19 1 ; CAP CAL
17 20 1 ; CAO OAM
17 21 1 ; CAO CAJ
18 22 1 ; CAN CAK
18 29 1 ; CAN CAI
19 23 1 ; CAL HAK
19 24 1 ; CAL CAE
19 30 1 ; CAL HAI
19 31 1 ; CAL CAG
20 22 1 ; OAM CAK
20 29 1 ; OAM CAI
21 25 1 ; CAJ SAB
21 32 1 ; CAJ HAG
21 33 1 ; CAJ CAF
22 26 1 ; CAK OAC
22 27 1 ; CAK OAD
22 28 1 ; CAK OAA
22 30 1 ; CAK HAI
22 31 1 ; CAK CAG
22 34 1 ; CAK NAH
23 25 1 ; HAK SAB
23 29 1 ; HAK CAI
23 33 1 ; HAK CAF
24 29 1 ; CAE CAI
24 32 1 ; CAE HAG
24 35 1 ; CAE HAH
24 36 1 ; CAE CBF
25 31 1 ; SAB CAG
25 34 1 ; SAB NAH
26 33 1 ; OAC CAF
27 33 1 ; OAD CAF
28 33 1 ; OAA CAF
29 34 1 ; CAI NAH
30 32 1 ; HAI HAG
30 33 1 ; HAI CAF
31 35 1 ; CAG HAH
31 36 1 ; CAG CBF
32 34 1 ; HAG NAH
33 37 1 ; CAF CBJ
33 41 1 ; CAF CBG
34 38 1 ; NAH HBQ
34 39 1 ; NAH CBK
34 42 1 ; NAH HBO
34 43 1 ; NAH CBH
35 37 1 ; HAH CBJ
35 41 1 ; HAH CBG
36 40 1 ; CBF HBR
36 44 1 ; CBF HBP
36 45 1 ; CBF CBI
37 42 1 ; CBJ HBO
37 43 1 ; CBJ CBH
37 46 1 ; CBJ NBL
38 40 1 ; HBQ HBR
38 41 1 ; HBQ CBG
38 45 1 ; HBQ CBI
39 41 1 ; CBK CBG
39 44 1 ; CBK HBP
39 47 1 ; CBK HBZ
39 48 1 ; CBK CBM
40 43 1 ; HBR CBH
40 46 1 ; HBR NBL
41 46 1 ; CBG NBL
42 44 1 ; HBO HBP
42 45 1 ; HBO CBI
43 47 1 ; CBH HBZ
43 48 1 ; CBH CBM
44 46 1 ; HBP NBL
45 49 1 ; CBI CBO
45 56 1 ; CBI CBN
46 50 1 ; NBL HBT
46 51 1 ; NBL CBP
46 57 1 ; NBL HBS
46 58 1 ; NBL CBR
47 49 1 ; HBZ CBO
47 56 1 ; HBZ CBN
48 52 1 ; CBM SCA
48 59 1 ; CBM HBU
48 60 1 ; CBM CBQ
49 53 1 ; CBO OCC
49 54 1 ; CBO OCD
49 55 1 ; CBO OCB
49 57 1 ; CBO HBS
49 58 1 ; CBO CBR
49 61 1 ; CBO NBS
50 52 1 ; HBT SCA
50 56 1 ; HBT CBN
50 60 1 ; HBT CBQ
51 56 1 ; CBP CBN
51 59 1 ; CBP HBU
51 62 1 ; CBP HB0
51 63 1 ; CBP CBT
52 58 1 ; SCA CBR
52 61 1 ; SCA NBS
53 60 1 ; OCC CBQ
54 60 1 ; OCD CBQ
55 60 1 ; OCB CBQ
56 61 1 ; CBN NBS
57 59 1 ; HBS HBU
57 60 1 ; HBS CBQ
58 62 1 ; CBR HB0
58 63 1 ; CBR CBT
59 61 1 ; HBU NBS
60 64 1 ; CBQ CBU
60 74 1 ; CBQ CBX
61 65 1 ; NBS HBV
61 66 1 ; NBS CBV
61 72 1 ; NBS CBY
61 75 1 ; NBS HBX
62 64 1 ; HB0 CBU
62 74 1 ; HB0 CBX
63 67 1 ; CBT HBW
63 68 1 ; CBT CBW
63 73 1 ; CBT HBY
64 69 1 ; CBU NBZ
64 72 1 ; CBU CBY
64 75 1 ; CBU HBX
65 67 1 ; HBV HBW
65 68 1 ; HBV CBW
65 74 1 ; HBV CBX
66 70 1 ; CBV HB2
66 71 1 ; CBV HB1
66 73 1 ; CBV HBY
66 74 1 ; CBV CBX
67 69 1 ; HBW NBZ
67 72 1 ; HBW CBY
68 75 1 ; CBW HBX
69 73 1 ; NBZ HBY
69 74 1 ; NBZ CBX
70 72 1 ; HB2 CBY
71 72 1 ; HB1 CBY
73 75 1 ; HBY HBX
[ angles ]
; ai aj ak fu c0, c1, ...
1 2 3 2 109.5 520.0 109.5 520.0 ; CBE CBD CBC
2 3 4 2 109.5 520.0 109.5 520.0 ; CBD CBC CBB
3 4 5 2 109.5 520.0 109.5 520.0 ; CBC CBB CBA
4 5 6 2 109.5 520.0 109.5 520.0 ; CBB CBA CAZ
5 6 7 2 109.5 520.0 109.5 520.0 ; CBA CAZ CAY
6 7 8 2 109.5 520.0 109.5 520.0 ; CAZ CAY CAX
7 8 9 2 109.5 520.0 109.5 520.0 ; CAY CAX CAW
8 9 10 2 109.5 520.0 109.5 520.0 ; CAX CAW CAV
9 10 11 2 109.5 520.0 109.5 520.0 ; CAW CAV CAU
10 11 12 2 109.5 520.0 109.5 520.0 ; CAV CAU CAT
11 12 13 2 109.5 520.0 109.5 520.0 ; CAU CAT CAS
12 13 14 2 109.5 520.0 109.5 520.0 ; CAT CAS CAR
13 14 15 2 109.5 520.0 109.5 520.0 ; CAS CAR CAQ
14 15 16 2 109.5 520.0 109.5 520.0 ; CAR CAQ CAP
15 16 17 2 109.5 520.0 109.5 520.0 ; CAQ CAP CAO
16 17 18 2 109.5 520.0 109.5 520.0 ; CAP CAO CAN
17 18 19 2 109.5 520.0 109.5 520.0 ; CAO CAN CAL
18 19 20 2 121.0 685.0 121.0 685.0 ; CAN CAL OAM
18 19 21 2 115.0 610.0 115.0 610.0 ; CAN CAL CAJ
20 19 21 2 121.0 685.0 121.0 685.0 ; OAM CAL CAJ
19 21 22 2 120.0 560.0 120.0 560.0 ; CAL CAJ CAK
19 21 29 2 120.0 560.0 120.0 560.0 ; CAL CAJ CAI
22 21 29 2 120.0 560.0 120.0 560.0 ; CAK CAJ CAI
21 22 23 2 120.0 505.0 120.0 505.0 ; CAJ CAK HAK
21 22 24 2 120.0 505.0 120.0 505.0 ; CAJ CAK CAE
23 22 24 2 120.0 505.0 120.0 505.0 ; HAK CAK CAE
22 24 25 2 120.0 560.0 120.0 560.0 ; CAK CAE SAB
22 24 33 2 120.0 560.0 120.0 560.0 ; CAK CAE CAF
25 24 33 2 120.0 560.0 120.0 560.0 ; SAB CAE CAF
24 25 26 2 109.5 518.0 109.5 518.0 ; CAE SAB OAC
24 25 27 2 109.5 518.0 109.5 518.0 ; CAE SAB OAD
24 25 28 2 109.5 518.0 109.5 518.0 ; CAE SAB OAA
26 25 27 2 109.5 518.0 109.5 518.0 ; OAC SAB OAD
26 25 28 2 109.5 518.0 109.5 518.0 ; OAC SAB OAA
27 25 28 2 109.5 518.0 109.5 518.0 ; OAD SAB OAA
21 29 30 2 120.0 505.0 120.0 505.0 ; CAJ CAI HAI
21 29 31 2 120.0 505.0 120.0 505.0 ; CAJ CAI CAG
30 29 31 2 120.0 505.0 120.0 505.0 ; HAI CAI CAG
29 31 32 2 120.0 505.0 120.0 505.0 ; CAI CAG HAG
29 31 33 2 120.0 505.0 120.0 505.0 ; CAI CAG CAF
32 31 33 2 120.0 505.0 120.0 505.0 ; HAG CAG CAF
24 33 31 2 120.0 560.0 120.0 560.0 ; CAE CAF CAG
24 33 34 2 115.0 610.0 115.0 610.0 ; CAE CAF NAH
31 33 34 2 120.0 560.0 120.0 560.0 ; CAG CAF NAH
33 34 35 2 123.0 415.0 123.0 415.0 ; CAF NAH HAH
33 34 36 2 117.0 635.0 117.0 635.0 ; CAF NAH CBF
35 34 36 2 123.0 415.0 123.0 415.0 ; HAH NAH CBF
34 36 37 2 120.0 560.0 120.0 560.0 ; NAH CBF CBJ
34 36 41 2 120.0 560.0 120.0 560.0 ; NAH CBF CBG
37 36 41 2 120.0 560.0 120.0 560.0 ; CBJ CBF CBG
36 37 38 2 120.0 505.0 120.0 505.0 ; CBF CBJ HBQ
36 37 39 2 120.0 505.0 120.0 505.0 ; CBF CBJ CBK
38 37 39 2 120.0 505.0 120.0 505.0 ; HBQ CBJ CBK
37 39 40 2 120.0 505.0 120.0 505.0 ; CBJ CBK HBR
37 39 45 2 120.0 505.0 120.0 505.0 ; CBJ CBK CBI
40 39 45 2 120.0 505.0 120.0 505.0 ; HBR CBK CBI
36 41 42 2 120.0 505.0 120.0 505.0 ; CBF CBG HBO
36 41 43 2 120.0 505.0 120.0 505.0 ; CBF CBG CBH
42 41 43 2 120.0 505.0 120.0 505.0 ; HBO CBG CBH
41 43 44 2 120.0 505.0 120.0 505.0 ; CBG CBH HBP
41 43 45 2 120.0 505.0 120.0 505.0 ; CBG CBH CBI
44 43 45 2 120.0 505.0 120.0 505.0 ; HBP CBH CBI
39 45 43 2 120.0 560.0 120.0 560.0 ; CBK CBI CBH
39 45 46 2 120.0 560.0 120.0 560.0 ; CBK CBI NBL
43 45 46 2 120.0 560.0 120.0 560.0 ; CBH CBI NBL
45 46 47 2 123.0 415.0 123.0 415.0 ; CBI NBL HBZ
45 46 48 2 117.0 635.0 117.0 635.0 ; CBI NBL CBM
47 46 48 2 123.0 415.0 123.0 415.0 ; HBZ NBL CBM
46 48 49 2 120.0 560.0 120.0 560.0 ; NBL CBM CBO
46 48 56 2 120.0 560.0 120.0 560.0 ; NBL CBM CBN
49 48 56 2 120.0 560.0 120.0 560.0 ; CBO CBM CBN
48 49 50 2 120.0 505.0 120.0 505.0 ; CBM CBO HBT
48 49 51 2 120.0 505.0 120.0 505.0 ; CBM CBO CBP
50 49 51 2 120.0 505.0 120.0 505.0 ; HBT CBO CBP
49 51 52 2 120.0 560.0 120.0 560.0 ; CBO CBP SCA
49 51 60 2 120.0 560.0 120.0 560.0 ; CBO CBP CBQ
52 51 60 2 120.0 560.0 120.0 560.0 ; SCA CBP CBQ
51 52 53 2 109.5 518.0 109.5 518.0 ; CBP SCA OCC
51 52 54 2 109.5 518.0 109.5 518.0 ; CBP SCA OCD
51 52 55 2 109.5 518.0 109.5 518.0 ; CBP SCA OCB
53 52 54 2 109.5 518.0 109.5 518.0 ; OCC SCA OCD
53 52 55 2 109.5 518.0 109.5 518.0 ; OCC SCA OCB
54 52 55 2 109.5 518.0 109.5 518.0 ; OCD SCA OCB
48 56 57 2 120.0 505.0 120.0 505.0 ; CBM CBN HBS
48 56 58 2 120.0 505.0 120.0 505.0 ; CBM CBN CBR
57 56 58 2 120.0 505.0 120.0 505.0 ; HBS CBN CBR
56 58 59 2 120.0 505.0 120.0 505.0 ; CBN CBR HBU
56 58 60 2 120.0 505.0 120.0 505.0 ; CBN CBR CBQ
59 58 60 2 120.0 505.0 120.0 505.0 ; HBU CBR CBQ
51 60 58 2 120.0 560.0 120.0 560.0 ; CBP CBQ CBR
51 60 61 2 115.0 610.0 115.0 610.0 ; CBP CBQ NBS
58 60 61 2 120.0 560.0 120.0 560.0 ; CBR CBQ NBS
60 61 62 2 123.0 415.0 123.0 415.0 ; CBQ NBS HB0
60 61 63 2 117.0 635.0 117.0 635.0 ; CBQ NBS CBT
62 61 63 2 123.0 415.0 123.0 415.0 ; HB0 NBS CBT
61 63 64 2 120.0 560.0 120.0 560.0 ; NBS CBT CBU
61 63 74 2 120.0 560.0 120.0 560.0 ; NBS CBT CBX
64 63 74 2 120.0 560.0 120.0 560.0 ; CBU CBT CBX
63 64 65 2 120.0 505.0 120.0 505.0 ; CBT CBU HBV
63 64 66 2 120.0 505.0 120.0 505.0 ; CBT CBU CBV
65 64 66 2 120.0 505.0 120.0 505.0 ; HBV CBU CBV
64 66 67 2 120.0 505.0 120.0 505.0 ; CBU CBV HBW
64 66 68 2 120.0 505.0 120.0 505.0 ; CBU CBV CBW
67 66 68 2 120.0 505.0 120.0 505.0 ; HBW CBV CBW
66 68 69 2 120.0 560.0 120.0 560.0 ; CBV CBW NBZ
66 68 72 2 120.0 560.0 120.0 560.0 ; CBV CBW CBY
69 68 72 2 120.0 560.0 120.0 560.0 ; NBZ CBW CBY
68 69 70 2 120.0 390.0 120.0 390.0 ; CBW NBZ HB2
68 69 71 2 120.0 390.0 120.0 390.0 ; CBW NBZ HB1
70 69 71 2 120.0 445.0 120.0 445.0 ; HB2 NBZ HB1
68 72 73 2 120.0 505.0 120.0 505.0 ; CBW CBY HBY
68 72 74 2 120.0 505.0 120.0 505.0 ; CBW CBY CBX
73 72 74 2 120.0 505.0 120.0 505.0 ; HBY CBY CBX
63 74 72 2 120.0 505.0 120.0 505.0 ; CBT CBX CBY
63 74 75 2 120.0 505.0 120.0 505.0 ; CBT CBX HBX
72 74 75 2 120.0 505.0 120.0 505.0 ; CBY CBX HBX
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
19 18 20 21 2 0.0 167.4 0.0 167.4 ; imp CAL CAN OAM CAJ
21 19 29 22 2 0.0 167.4 0.0 167.4 ; imp CAJ CAL CAI CAK
22 21 24 23 2 0.0 167.4 0.0 167.4 ; imp CAK CAJ CAE HAK
24 22 25 33 2 0.0 167.4 0.0 167.4 ; imp CAE CAK SAB CAF
25 24 27 26 2 35.3 334.8 35.3 334.8 ; imp SAB CAE OAD OAC
29 21 31 30 2 0.0 167.4 0.0 167.4 ; imp CAI CAJ CAG HAI
31 29 33 32 2 0.0 167.4 0.0 167.4 ; imp CAG CAI CAF HAG
33 34 31 24 2 0.0 167.4 0.0 167.4 ; imp CAF NAH CAG CAE
34 33 35 36 2 0.0 167.4 0.0 167.4 ; imp NAH CAF HAH CBF
36 34 41 37 2 0.0 167.4 0.0 167.4 ; imp CBF NAH CBG CBJ
37 36 39 38 2 0.0 167.4 0.0 167.4 ; imp CBJ CBF CBK HBQ
39 37 45 40 2 0.0 167.4 0.0 167.4 ; imp CBK CBJ CBI HBR
41 36 43 42 2 0.0 167.4 0.0 167.4 ; imp CBG CBF CBH HBO
43 41 45 44 2 0.0 167.4 0.0 167.4 ; imp CBH CBG CBI HBP
45 46 43 39 2 0.0 167.4 0.0 167.4 ; imp CBI NBL CBH CBK
46 45 47 48 2 0.0 167.4 0.0 167.4 ; imp NBL CBI HBZ CBM
48 46 56 49 2 0.0 167.4 0.0 167.4 ; imp CBM NBL CBN CBO
49 48 51 50 2 0.0 167.4 0.0 167.4 ; imp CBO CBM CBP HBT
51 49 52 60 2 0.0 167.4 0.0 167.4 ; imp CBP CBO SCA CBQ
52 51 54 53 2 35.3 334.8 35.3 334.8 ; imp SCA CBP OCD OCC
56 48 58 57 2 0.0 167.4 0.0 167.4 ; imp CBN CBM CBR HBS
58 56 60 59 2 0.0 167.4 0.0 167.4 ; imp CBR CBN CBQ HBU
60 61 58 51 2 0.0 167.4 0.0 167.4 ; imp CBQ NBS CBR CBP
61 60 62 63 2 0.0 167.4 0.0 167.4 ; imp NBS CBQ HB0 CBT
63 61 74 64 2 0.0 167.4 0.0 167.4 ; imp CBT NBS CBX CBU
64 63 66 65 2 0.0 167.4 0.0 167.4 ; imp CBU CBT CBV HBV
66 64 68 67 2 0.0 167.4 0.0 167.4 ; imp CBV CBU CBW HBW
68 72 69 66 2 0.0 167.4 0.0 167.4 ; imp CBW CBY NBZ CBV
69 68 71 70 2 0.0 167.4 0.0 167.4 ; imp NBZ CBW HB1 HB2
72 68 74 73 2 0.0 167.4 0.0 167.4 ; imp CBY CBW CBX HBY
74 63 72 75 2 0.0 167.4 0.0 167.4 ; imp CBX CBT CBY HBX
63 64 66 68 2 0.0 209.3 0.0 209.3 ; imp CBT CBU CBV CBW
64 66 68 72 2 0.0 209.3 0.0 209.3 ; imp CBU CBV CBW CBY
66 68 72 74 2 0.0 209.3 0.0 209.3 ; imp CBV CBW CBY CBX
68 72 74 63 2 0.0 209.3 0.0 209.3 ; imp CBW CBY CBX CBT
72 74 63 64 2 0.0 209.3 0.0 209.3 ; imp CBY CBX CBT CBU
74 63 64 66 2 0.0 209.3 0.0 209.3 ; imp CBX CBT CBU CBV
48 49 51 60 2 0.0 209.3 0.0 209.3 ; imp CBM CBO CBP CBQ
49 51 60 58 2 0.0 209.3 0.0 209.3 ; imp CBO CBP CBQ CBR
51 60 58 56 2 0.0 209.3 0.0 209.3 ; imp CBP CBQ CBR CBN
60 58 56 48 2 0.0 209.3 0.0 209.3 ; imp CBQ CBR CBN CBM
58 56 48 49 2 0.0 209.3 0.0 209.3 ; imp CBR CBN CBM CBO
56 48 49 51 2 0.0 209.3 0.0 209.3 ; imp CBN CBM CBO CBP
36 37 39 45 2 0.0 209.3 0.0 209.3 ; imp CBF CBJ CBK CBI
37 39 45 43 2 0.0 209.3 0.0 209.3 ; imp CBJ CBK CBI CBH
39 45 43 41 2 0.0 209.3 0.0 209.3 ; imp CBK CBI CBH CBG
45 43 41 36 2 0.0 209.3 0.0 209.3 ; imp CBI CBH CBG CBF
43 41 36 37 2 0.0 209.3 0.0 209.3 ; imp CBH CBG CBF CBJ
41 36 37 39 2 0.0 209.3 0.0 209.3 ; imp CBG CBF CBJ CBK
21 22 24 33 2 0.0 209.3 0.0 209.3 ; imp CAJ CAK CAE CAF
22 24 33 31 2 0.0 209.3 0.0 209.3 ; imp CAK CAE CAF CAG
24 33 31 29 2 0.0 209.3 0.0 209.3 ; imp CAE CAF CAG CAI
33 31 29 21 2 0.0 209.3 0.0 209.3 ; imp CAF CAG CAI CAJ
31 29 21 22 2 0.0 209.3 0.0 209.3 ; imp CAG CAI CAJ CAK
29 21 22 24 2 0.0 209.3 0.0 209.3 ; imp CAI CAJ CAK CAE
4 3 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih CBB CBC CBD CBE
5 4 3 2 1 0.0 5.9 3 0.0 5.9 3 ; dih CBA CBB CBC CBD
6 5 4 3 1 0.0 5.9 3 0.0 5.9 3 ; dih CAZ CBA CBB CBC
7 6 5 4 1 0.0 5.9 3 0.0 5.9 3 ; dih CAY CAZ CBA CBB
8 7 6 5 1 0.0 5.9 3 0.0 5.9 3 ; dih CAX CAY CAZ CBA
9 8 7 6 1 0.0 5.9 3 0.0 5.9 3 ; dih CAW CAX CAY CAZ
10 9 8 7 1 0.0 5.9 3 0.0 5.9 3 ; dih CAV CAW CAX CAY
11 10 9 8 1 0.0 5.9 3 0.0 5.9 3 ; dih CAU CAV CAW CAX
12 11 10 9 1 0.0 5.9 3 0.0 5.9 3 ; dih CAT CAU CAV CAW
13 12 11 10 1 0.0 5.9 3 0.0 5.9 3 ; dih CAS CAT CAU CAV
14 13 12 11 1 0.0 5.9 3 0.0 5.9 3 ; dih CAR CAS CAT CAU
15 14 13 12 1 0.0 5.9 3 0.0 5.9 3 ; dih CAQ CAR CAS CAT
16 15 14 13 1 0.0 5.9 3 0.0 5.9 3 ; dih CAP CAQ CAR CAS
17 16 15 14 1 0.0 5.9 3 0.0 5.9 3 ; dih CAO CAP CAQ CAR
18 17 16 15 1 0.0 5.9 3 0.0 5.9 3 ; dih CAN CAO CAP CAQ
19 18 17 16 1 0.0 5.9 3 0.0 5.9 3 ; dih CAL CAN CAO CAP
17 18 19 21 1 0.0 1.0 6 0.0 1.0 6 ; dih CAO CAN CAL CAJ
29 21 19 18 1 180.0 5.9 2 180.0 5.9 2 ; dih CAI CAJ CAL CAN
22 24 25 28 1 0.0 4.2 3 0.0 4.2 3 ; dih CAK CAE SAB OAA
24 33 34 36 1 180.0 33.5 2 180.0 33.5 2 ; dih CAE CAF NAH CBF
41 36 34 33 1 180.0 33.5 2 180.0 33.5 2 ; dih CBG CBF NAH CAF
39 45 46 48 1 180.0 33.5 2 180.0 33.5 2 ; dih CBK CBI NBL CBM
56 48 46 45 1 180.0 33.5 2 180.0 33.5 2 ; dih CBN CBM NBL CBI
49 51 52 55 1 0.0 4.2 3 0.0 4.2 3 ; dih CBO CBP SCA OCB
51 60 61 63 1 180.0 33.5 2 180.0 33.5 2 ; dih CBP CBQ NBS CBT
74 63 61 60 1 180.0 33.5 2 180.0 33.5 2 ; dih CBX CBT NBS CBQ
66 68 69 71 1 180.0 33.5 2 180.0 33.5 2 ; dih CBV CBW NBZ HB1
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